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Showing metabocard for Sinapaldehyde (HMDB0258301)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 19:42:03 UTC
Update Date2021-09-26 23:15:06 UTC
HMDB IDHMDB0258301
Secondary Accession NumbersNone
Metabolite Identification
Common NameSinapaldehyde
Description3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enal belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. Based on a literature review very few articles have been published on 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enal. This compound has been identified in human blood as reported by (PMID: 31557052 ). Sinapaldehyde is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Sinapaldehyde is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0258301 (Sinapaldehyde)


  Mrv1533004161513582D          

 15 15  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  2  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
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3D MOL for HMDB0258301 (Sinapaldehyde)

HMDB0258301
     RDKit          3D
Sinapaldehyde
 27 27  0  0  0  0  0  0  0  0999 V2000
   -1.9297   -3.2287   -1.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2737   -1.8929   -1.4275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4829   -0.9288   -0.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2288   -1.2417   -0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6252   -0.3229    0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9455   -0.7142    0.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7974    0.0884    1.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0967   -0.3935    1.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9695    0.3309    2.2011 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1891    0.9573    0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0591    1.3292   -0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4436    2.6477    0.0239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6435    3.6312    0.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8850    0.3815   -0.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1283    0.7982   -1.1420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4992   -3.7319   -2.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8557   -3.3956   -1.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1571   -3.7799   -0.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1301   -2.2524   -0.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2449   -1.7684    0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197    1.1508    1.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3360   -1.4346    1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8048    1.7191    0.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1562    3.9413   -0.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2956    4.5361    0.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2208    3.3588    1.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8119    0.2149   -1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  5 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
 14  3  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
 10 23  1  0
 13 24  1  0
 13 25  1  0
 13 26  1  0
 15 27  1  0
M  END
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3D SDF for HMDB0258301 (Sinapaldehyde)


  Mrv1533004161513582D          

 15 15  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  2  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258301

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(C=CC=O)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3

> <INCHI_KEY>
CDICDSOGTRCHMG-UHFFFAOYSA-N

> <FORMULA>
C11H12O4

> <MOLECULAR_WEIGHT>
208.213

> <EXACT_MASS>
208.073558866

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
21.377198621677522

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enal

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
1.3585621546666664

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.935577431356307

> <JCHEM_PKA_STRONGEST_BASIC>
-4.244769839011704

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
57.041800000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sinapaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0258301 (Sinapaldehyde)

HMDB0258301
     RDKit          3D
Sinapaldehyde
 27 27  0  0  0  0  0  0  0  0999 V2000
   -1.9297   -3.2287   -1.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2737   -1.8929   -1.4275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4829   -0.9288   -0.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2288   -1.2417   -0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6252   -0.3229    0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9455   -0.7142    0.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7974    0.0884    1.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0967   -0.3935    1.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9695    0.3309    2.2011 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1891    0.9573    0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0591    1.3292   -0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4436    2.6477    0.0239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6435    3.6312    0.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8850    0.3815   -0.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1283    0.7982   -1.1420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4992   -3.7319   -2.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8557   -3.3956   -1.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1571   -3.7799   -0.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1301   -2.2524   -0.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2449   -1.7684    0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197    1.1508    1.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3360   -1.4346    1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8048    1.7191    0.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1562    3.9413   -0.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2956    4.5361    0.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2208    3.3588    1.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8119    0.2149   -1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  5 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
 14  3  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
 10 23  1  0
 13 24  1  0
 13 25  1  0
 13 26  1  0
 15 27  1  0
M  END
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PDB for HMDB0258301 (Sinapaldehyde)

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   14                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    5   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11    3   15                                                  
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END
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3D PDB for HMDB0258301 (Sinapaldehyde)

COMPND    HMDB0258301
HETATM    1  C1  UNL     1      -1.930  -3.229  -1.604  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.274  -1.893  -1.428  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.483  -0.929  -0.857  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.229  -1.242  -0.397  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.625  -0.323   0.189  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.946  -0.714   0.658  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.797   0.088   1.216  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.097  -0.393   1.654  1.00  0.00           C  
HETATM    9  O2  UNL     1       4.969   0.331   2.201  1.00  0.00           O  
HETATM   10  C8  UNL     1       0.189   0.957   0.312  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.059   1.329  -0.131  1.00  0.00           C  
HETATM   12  O3  UNL     1      -1.444   2.648   0.024  1.00  0.00           O  
HETATM   13  C10 UNL     1      -0.643   3.631   0.603  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.885   0.381  -0.712  1.00  0.00           C  
HETATM   15  O4  UNL     1      -3.128   0.798  -1.142  1.00  0.00           O  
HETATM   16  H1  UNL     1      -2.499  -3.732  -2.413  1.00  0.00           H  
HETATM   17  H2  UNL     1      -0.856  -3.396  -1.856  1.00  0.00           H  
HETATM   18  H3  UNL     1      -2.157  -3.780  -0.664  1.00  0.00           H  
HETATM   19  H4  UNL     1       0.130  -2.252  -0.488  1.00  0.00           H  
HETATM   20  H5  UNL     1       2.245  -1.768   0.531  1.00  0.00           H  
HETATM   21  H6  UNL     1       2.620   1.151   1.396  1.00  0.00           H  
HETATM   22  H7  UNL     1       4.336  -1.435   1.504  1.00  0.00           H  
HETATM   23  H8  UNL     1       0.805   1.719   0.759  1.00  0.00           H  
HETATM   24  H9  UNL     1       0.156   3.941  -0.118  1.00  0.00           H  
HETATM   25  H10 UNL     1      -1.296   4.536   0.761  1.00  0.00           H  
HETATM   26  H11 UNL     1      -0.221   3.359   1.577  1.00  0.00           H  
HETATM   27  H12 UNL     1      -3.812   0.215  -1.575  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3
CONECT    3    4    4   14
CONECT    4    5   19
CONECT    5    6   10   10
CONECT    6    7    7   20
CONECT    7    8   21
CONECT    8    9    9   22
CONECT   10   11   23
CONECT   11   12   14   14
CONECT   12   13
CONECT   13   24   25   26
CONECT   14   15
CONECT   15   27
END
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SMILES for HMDB0258301 (Sinapaldehyde)

COC1=CC(C=CC=O)=CC(OC)=C1O
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INCHI for HMDB0258301 (Sinapaldehyde)

InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3
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SynonymsNot Available
Chemical FormulaC11H12O4
Average Molecular Weight208.213
Monoisotopic Molecular Weight208.073558866
IUPAC Name3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enal
Traditional Namesinapaldehyde
CAS Registry NumberNot Available
SMILES
COC1=CC(C=CC=O)=CC(OC)=C1O
InChI Identifier
InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3
InChI KeyCDICDSOGTRCHMG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassMethoxyphenols
Direct ParentMethoxyphenols
Alternative Parents
Substituents
  • Cinnamaldehyde
  • Methoxyphenol
  • Dimethoxybenzene
  • M-dimethoxybenzene
  • Methoxybenzene
  • Anisole
  • Phenoxy compound
  • Styrene
  • Phenol ether
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Alpha,beta-unsaturated aldehyde
  • Enal
  • Ether
  • Aldehyde
  • Carbonyl group
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.22ALOGPS
logP1.36ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)8.94ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.76 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity57.04 m³·mol⁻¹ChemAxon
Polarizability21.38 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+144.44430932474
DeepCCS[M-H]-142.08630932474
DeepCCS[M-2H]-176.89430932474
DeepCCS[M+Na]+152.07830932474
AllCCS[M+H]+147.132859911
AllCCS[M+H-H2O]+143.232859911
AllCCS[M+NH4]+150.732859911
AllCCS[M+Na]+151.832859911
AllCCS[M-H]-146.132859911
AllCCS[M+Na-2H]-146.632859911
AllCCS[M+HCOO]-147.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
SinapaldehydeCOC1=CC(C=CC=O)=CC(OC)=C1O3465.9Standard polar33892256
SinapaldehydeCOC1=CC(C=CC=O)=CC(OC)=C1O1852.2Standard non polar33892256
SinapaldehydeCOC1=CC(C=CC=O)=CC(OC)=C1O1972.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Sinapaldehyde GC-MS (Non-derivatized) - 70eV, Positivesplash10-05r0-1930000000-175455b5e6729abbd9a22021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sinapaldehyde GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sinapaldehyde GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sinapaldehyde GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Sinapaldehyde 6V, Positive-QTOFsplash10-002f-0900000000-962edf5c432970b5e7082021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sinapaldehyde 50V, Negative-QTOFsplash10-0007-9000000000-8537a7f33c73d2db24682021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sinapaldehyde 30V, Negative-QTOFsplash10-056r-2900000000-20ad8a07d32df1b488cf2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sinapaldehyde 6V, Positive-QTOFsplash10-0a6r-1930000000-c5a88276d8771a4bc6f22021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sinapaldehyde 10V, Negative-QTOFsplash10-002f-0900000000-373f2b76c80b185caf882021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sinapaldehyde 50V, Negative-QTOFsplash10-0002-0900000000-8a9d5ccde8eee91abe1a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sinapaldehyde 6V, Positive-QTOFsplash10-0006-0920000000-e8def476dce927871b012021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sinapaldehyde 10V, Negative-QTOFsplash10-0006-0920000000-218cb58acfbd46f01cc92021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sinapaldehyde 30V, Negative-QTOFsplash10-00ba-3900000000-237bc8f2fe633c12e9d72021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sinapaldehyde 10V, Negative-QTOFsplash10-002f-0910000000-6ead8b81e83088bd2bc02021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sinapaldehyde 6V, Positive-QTOFsplash10-0a6r-1930000000-9b67938cefef14a9f2d52021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sinapaldehyde 6V, Positive-QTOFsplash10-002f-0910000000-d9939a01f420bfcfe9c42021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sinapaldehyde 10V, Negative-QTOFsplash10-002f-0900000000-b96b076665233b4f8aa32021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sinapaldehyde 50V, Negative-QTOFsplash10-00dj-4900000000-d85b54ccb98f2cda64682021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sinapaldehyde 10V, Negative-QTOFsplash10-0006-0920000000-a9ddca379e9723b020922021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sinapaldehyde 6V, Negative-QTOFsplash10-002f-0910000000-11ccc862cf7e4295304e2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sinapaldehyde 6V, Positive-QTOFsplash10-056r-2900000000-f0020fbe0e5040c4d3652021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sinapaldehyde 10V, Negative-QTOFsplash10-0006-0920000000-1afaa7b3e706e3e8d78b2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sinapaldehyde 30V, Negative-QTOFsplash10-05fv-1900000000-f138f8b62ed0be3eaad92021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sinapaldehyde 10V, Positive-QTOFsplash10-0a4i-0490000000-23b588b89be53c4edcdf2015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sinapaldehyde 20V, Positive-QTOFsplash10-0a4l-2950000000-193c1b8d29eea545ebba2015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sinapaldehyde 40V, Positive-QTOFsplash10-07fu-3900000000-f390ac8bb92b8e87d3512015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sinapaldehyde 10V, Negative-QTOFsplash10-0a4i-0090000000-c3c4a3dbbc311470ad202015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sinapaldehyde 20V, Negative-QTOFsplash10-0a4i-1890000000-2a1ae4fc54b7f61f45f92015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sinapaldehyde 40V, Negative-QTOFsplash10-06rf-3900000000-2504a877b635741aa0132015-05-27Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID106501
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound119216
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]